data_32Z # _chem_comp.id 32Z _chem_comp.name "5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-05 _chem_comp.pdbx_modified_date 2020-05-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 302.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TK0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 32Z O01 O1 O 0 1 N N N 22.020 48.160 -2.337 -6.907 -0.479 0.305 O01 32Z 1 32Z C02 C1 C 0 1 N N N 22.870 47.766 -1.546 -5.896 0.125 0.004 C02 32Z 2 32Z N03 N1 N 0 1 N N N 23.063 46.418 -1.408 -5.960 1.416 -0.379 N03 32Z 3 32Z C04 C2 C 0 1 N N N 24.062 45.850 -0.484 -4.764 2.139 -0.802 C04 32Z 4 32Z C05 C3 C 0 1 N N N 25.283 46.727 -0.239 -3.554 1.738 0.040 C05 32Z 5 32Z C06 C4 C 0 1 Y N N 24.982 48.205 -0.198 -3.424 0.238 0.070 C06 32Z 6 32Z C07 C5 C 0 1 Y N N 25.917 49.151 0.385 -2.182 -0.367 0.114 C07 32Z 7 32Z O08 O2 O 0 1 N N N 26.908 48.630 1.211 -1.055 0.391 0.131 O08 32Z 8 32Z C09 C6 C 0 1 N N N 28.102 47.949 0.816 0.193 -0.303 0.177 C09 32Z 9 32Z C10 C7 C 0 1 N N N 28.524 47.263 2.171 1.340 0.710 0.190 C10 32Z 10 32Z C11 C8 C 0 1 N N N 29.255 45.933 2.013 2.676 -0.033 0.240 C11 32Z 11 32Z C12 C9 C 0 1 N N N 28.488 44.760 2.753 3.823 0.979 0.253 C12 32Z 12 32Z N13 N2 N 0 1 N N N 27.213 44.319 2.018 5.106 0.266 0.301 N13 32Z 13 32Z C14 C10 C 0 1 N N N 26.349 43.285 2.740 6.216 1.194 0.552 C14 32Z 14 32Z C15 C11 C 0 1 N N N 26.561 41.758 2.356 7.512 0.403 0.740 C15 32Z 15 32Z C16 C12 C 0 1 N N N 26.931 41.502 0.861 7.788 -0.422 -0.521 C16 32Z 16 32Z C17 C13 C 0 1 N N N 26.769 42.767 0.042 6.596 -1.346 -0.788 C17 32Z 17 32Z C18 C14 C 0 1 N N N 27.594 43.899 0.619 5.326 -0.504 -0.931 C18 32Z 18 32Z C19 C15 C 0 1 Y N N 25.526 50.512 0.477 -2.090 -1.753 0.142 C19 32Z 19 32Z C20 C16 C 0 1 Y N N 24.285 50.982 -0.087 -3.233 -2.530 0.125 C20 32Z 20 32Z C21 C17 C 0 1 Y N N 23.471 50.085 -0.813 -4.479 -1.935 0.079 C21 32Z 21 32Z C22 C18 C 0 1 Y N N 23.788 48.708 -0.797 -4.579 -0.545 0.058 C22 32Z 22 32Z H031 H1 H 0 0 N N N 22.505 45.794 -1.955 -6.816 1.873 -0.374 H031 32Z 23 32Z H041 H2 H 0 0 N N N 23.570 45.672 0.484 -4.561 1.915 -1.849 H041 32Z 24 32Z H042 H3 H 0 0 N N N 24.407 44.893 -0.901 -4.936 3.210 -0.693 H042 32Z 25 32Z H051 H4 H 0 0 N N N 25.728 46.438 0.725 -2.652 2.171 -0.393 H051 32Z 26 32Z H052 H5 H 0 0 N N N 26.007 46.544 -1.047 -3.681 2.110 1.057 H052 32Z 27 32Z H091 H6 H 0 0 N N N 27.901 47.204 0.032 0.237 -0.913 1.080 H091 32Z 28 32Z H092 H7 H 0 0 N N N 28.870 48.653 0.464 0.285 -0.944 -0.699 H092 32Z 29 32Z H102 H8 H 0 0 N N N 29.185 47.955 2.714 1.297 1.319 -0.712 H102 32Z 30 32Z H101 H9 H 0 0 N N N 27.614 47.085 2.763 1.248 1.351 1.067 H101 32Z 31 32Z H111 H10 H 0 0 N N N 29.331 45.691 0.943 2.720 -0.643 1.143 H111 32Z 32 32Z H112 H11 H 0 0 N N N 30.264 46.026 2.441 2.768 -0.675 -0.637 H112 32Z 33 32Z H122 H12 H 0 0 N N N 29.163 43.895 2.833 3.780 1.589 -0.650 H122 32Z 34 32Z H121 H13 H 0 0 N N N 28.211 45.103 3.761 3.731 1.621 1.130 H121 32Z 35 32Z H141 H15 H 0 0 N N N 26.547 43.385 3.818 6.323 1.871 -0.296 H141 32Z 36 32Z H142 H16 H 0 0 N N N 25.297 43.534 2.536 6.009 1.771 1.454 H142 32Z 37 32Z H151 H17 H 0 0 N N N 25.628 41.218 2.575 8.338 1.093 0.911 H151 32Z 38 32Z H152 H18 H 0 0 N N N 27.372 41.357 2.982 7.411 -0.264 1.596 H152 32Z 39 32Z H161 H19 H 0 0 N N N 26.270 40.722 0.454 7.928 0.247 -1.370 H161 32Z 40 32Z H162 H20 H 0 0 N N N 27.976 41.165 0.801 8.688 -1.019 -0.375 H162 32Z 41 32Z H172 H21 H 0 0 N N N 25.709 43.060 0.039 6.768 -1.905 -1.707 H172 32Z 42 32Z H171 H22 H 0 0 N N N 27.098 42.572 -0.989 6.481 -2.040 0.045 H171 32Z 43 32Z H181 H23 H 0 0 N N N 28.647 43.581 0.633 4.474 -1.159 -1.107 H181 32Z 44 32Z H182 H24 H 0 0 N N N 27.484 44.772 -0.041 5.438 0.181 -1.772 H182 32Z 45 32Z H191 H25 H 0 0 N N N 26.174 51.213 0.982 -1.120 -2.226 0.177 H191 32Z 46 32Z H201 H26 H 0 0 N N N 23.981 52.010 0.044 -3.152 -3.607 0.146 H201 32Z 47 32Z H211 H27 H 0 0 N N N 22.620 50.446 -1.371 -5.371 -2.543 0.057 H211 32Z 48 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 32Z O01 C02 DOUB N N 1 32Z C02 N03 SING N N 2 32Z C02 C22 SING N N 3 32Z N03 C04 SING N N 4 32Z C21 C22 DOUB Y N 5 32Z C21 C20 SING Y N 6 32Z C22 C06 SING Y N 7 32Z C04 C05 SING N N 8 32Z C05 C06 SING N N 9 32Z C06 C07 DOUB Y N 10 32Z C20 C19 DOUB Y N 11 32Z C17 C18 SING N N 12 32Z C17 C16 SING N N 13 32Z C07 C19 SING Y N 14 32Z C07 O08 SING N N 15 32Z C18 N13 SING N N 16 32Z C09 O08 SING N N 17 32Z C09 C10 SING N N 18 32Z C16 C15 SING N N 19 32Z C11 C10 SING N N 20 32Z C11 C12 SING N N 21 32Z N13 C14 SING N N 22 32Z N13 C12 SING N N 23 32Z C15 C14 SING N N 24 32Z N03 H031 SING N N 25 32Z C04 H041 SING N N 26 32Z C04 H042 SING N N 27 32Z C05 H051 SING N N 28 32Z C05 H052 SING N N 29 32Z C09 H091 SING N N 30 32Z C09 H092 SING N N 31 32Z C10 H102 SING N N 32 32Z C10 H101 SING N N 33 32Z C11 H111 SING N N 34 32Z C11 H112 SING N N 35 32Z C12 H122 SING N N 36 32Z C12 H121 SING N N 37 32Z C14 H141 SING N N 38 32Z C14 H142 SING N N 39 32Z C15 H151 SING N N 40 32Z C15 H152 SING N N 41 32Z C16 H161 SING N N 42 32Z C16 H162 SING N N 43 32Z C17 H172 SING N N 44 32Z C17 H171 SING N N 45 32Z C18 H181 SING N N 46 32Z C18 H182 SING N N 47 32Z C19 H191 SING N N 48 32Z C20 H201 SING N N 49 32Z C21 H211 SING N N 50 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 32Z SMILES ACDLabs 12.01 "O=C3c2cccc(OCCCCN1CCCCC1)c2CCN3" 32Z InChI InChI 1.03 "InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)" 32Z InChIKey InChI 1.03 RVOUDNBEIXGHJY-UHFFFAOYSA-N 32Z SMILES_CANONICAL CACTVS 3.385 "O=C1NCCc2c(OCCCCN3CCCCC3)cccc12" 32Z SMILES CACTVS 3.385 "O=C1NCCc2c(OCCCCN3CCCCC3)cccc12" 32Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O" 32Z SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 32Z "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one" 32Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-isoquinolin-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 32Z "Create component" 2014-06-05 RCSB 32Z "Modify descriptor" 2014-09-05 RCSB 32Z "Initial release" 2014-11-05 RCSB 32Z "Other modification" 2020-05-27 RCSB ##